REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3f4n_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADLLLGVNID HIATLRNARG TIYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTIQTRMNL EMAVTDEMVD IACDIKPHFC CLVPEKRQEX DATA SEQUENCE XXXGGLDVAG QVDKMTLAVG RLADVGILVS LFIDADFRQI DAAVAAGAPY DATA SEQUENCE IEIHTGAYAD ASTVLERQAE LMRIAKAATY AAGKGLKVNA GHGLTYHNVQ DATA SEQUENCE PIAALPEMHE LNIGHAIIGQ AVMTGLAAAV TDMKVLMREA RR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 3 D N 0.628 121.017 120.400 -0.018 0.000 2.277 3 D HA 0.510 5.149 4.640 -0.001 0.000 0.249 3 D C -0.932 175.325 176.300 -0.073 0.000 1.134 3 D CA 0.204 54.182 54.000 -0.037 0.000 0.863 3 D CB 1.183 41.964 40.800 -0.032 0.000 1.143 3 D HN 0.266 nan 8.370 nan 0.000 0.458 4 L N 5.114 126.293 121.223 -0.073 0.000 2.298 4 L HA 0.440 4.780 4.340 -0.001 0.000 0.284 4 L C -1.245 175.559 176.870 -0.111 0.000 1.013 4 L CA -0.503 54.279 54.840 -0.097 0.000 0.824 4 L CB 1.053 43.075 42.059 -0.061 0.000 1.221 4 L HN 0.402 nan 8.230 nan 0.000 0.418 5 L N 4.770 125.891 121.223 -0.170 0.000 2.399 5 L HA 0.441 4.781 4.340 -0.001 0.000 0.266 5 L C -0.600 176.208 176.870 -0.103 0.000 1.114 5 L CA -0.729 54.024 54.840 -0.145 0.000 0.804 5 L CB 1.291 43.226 42.059 -0.207 0.000 1.146 5 L HN 0.510 nan 8.230 nan 0.000 0.451 6 L N 1.541 122.718 121.223 -0.077 0.000 2.349 6 L HA 0.680 5.020 4.340 -0.001 0.000 0.278 6 L C -0.111 176.722 176.870 -0.061 0.000 0.996 6 L CA 0.046 54.846 54.840 -0.066 0.000 0.825 6 L CB 1.420 43.446 42.059 -0.056 0.000 1.243 6 L HN 0.501 nan 8.230 nan 0.000 0.412 7 G N 4.750 113.509 108.800 -0.068 0.000 2.335 7 G HA2 0.557 4.516 3.960 -0.001 0.000 0.316 7 G HA3 0.557 4.516 3.960 -0.001 0.000 0.316 7 G C -1.191 173.672 174.900 -0.062 0.000 1.129 7 G CA -0.444 44.617 45.100 -0.065 0.000 0.899 7 G HN 0.489 nan 8.290 nan 0.000 0.448 8 V N 3.779 123.662 119.914 -0.051 0.000 2.350 8 V HA 0.210 4.330 4.120 -0.001 0.000 0.276 8 V C 0.087 176.149 176.094 -0.054 0.000 1.028 8 V CA -1.257 61.014 62.300 -0.048 0.000 0.860 8 V CB 1.265 33.069 31.823 -0.033 0.000 0.990 8 V HN 0.756 nan 8.190 nan 0.000 0.453 9 N N 5.399 124.063 118.700 -0.060 0.000 2.408 9 N HA 0.209 4.949 4.740 -0.001 0.000 0.257 9 N C 0.515 175.973 175.510 -0.087 0.000 1.064 9 N CA -0.412 52.588 53.050 -0.082 0.000 0.952 9 N CB 1.248 39.676 38.487 -0.097 0.000 1.093 9 N HN 0.766 nan 8.380 nan 0.000 0.490 10 I N -0.204 120.306 120.570 -0.100 0.000 3.855 10 I HA 0.208 4.377 4.170 -0.001 0.000 0.327 10 I C 0.287 176.307 176.117 -0.161 0.000 1.359 10 I CA -0.350 60.896 61.300 -0.090 0.000 1.142 10 I CB 0.070 38.035 38.000 -0.059 0.000 1.041 10 I HN 0.123 nan 8.210 nan 0.000 0.403 11 D N 2.108 122.319 120.400 -0.316 0.000 2.133 11 D HA -0.226 4.413 4.640 -0.001 0.000 0.195 11 D C 1.725 177.731 176.300 -0.490 0.000 0.997 11 D CA 1.955 55.576 54.000 -0.631 0.000 0.840 11 D CB -0.306 39.835 40.800 -1.099 0.000 0.947 11 D HN 0.643 nan 8.370 nan 0.000 0.452 12 H N -0.499 118.493 119.070 -0.129 0.000 2.548 12 H HA 0.107 4.661 4.556 -0.002 0.000 0.268 12 H C 1.958 177.289 175.328 0.005 0.000 0.975 12 H CA -0.316 55.722 56.048 -0.017 0.000 1.195 12 H CB 0.394 30.205 29.762 0.082 0.000 1.397 12 H HN 0.065 nan 8.280 nan 0.000 0.572 13 I N 1.019 121.633 120.570 0.073 0.000 2.118 13 I HA -0.306 3.863 4.170 -0.001 0.000 0.241 13 I C 2.571 178.722 176.117 0.058 0.000 1.070 13 I CA 1.548 62.882 61.300 0.058 0.000 1.327 13 I CB -1.188 36.831 38.000 0.030 0.000 1.034 13 I HN 0.334 nan 8.210 nan 0.000 0.405 14 A N 0.346 123.183 122.820 0.028 0.000 1.969 14 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 14 A C 2.385 180.025 177.584 0.094 0.000 1.169 14 A CA 2.067 54.134 52.037 0.050 0.000 0.635 14 A CB -1.003 18.026 19.000 0.047 0.000 0.810 14 A HN 0.447 nan 8.150 nan 0.000 0.445 15 T N 0.683 115.319 114.554 0.138 0.000 2.624 15 T HA -0.227 4.123 4.350 -0.001 0.000 0.268 15 T C 1.793 176.563 174.700 0.117 0.000 1.041 15 T CA 1.739 63.947 62.100 0.179 0.000 1.159 15 T CB -0.483 68.555 68.868 0.285 0.000 0.863 15 T HN 0.367 nan 8.240 nan 0.000 0.434 16 L N 0.370 121.658 121.223 0.107 0.000 2.079 16 L HA -0.129 4.211 4.340 -0.001 0.000 0.210 16 L C 2.920 179.822 176.870 0.054 0.000 1.081 16 L CA 1.443 56.331 54.840 0.081 0.000 0.752 16 L CB -0.356 41.755 42.059 0.085 0.000 0.896 16 L HN 0.208 nan 8.230 nan 0.000 0.433 17 R N -0.103 120.421 120.500 0.039 0.000 2.062 17 R HA -0.128 4.211 4.340 -0.001 0.000 0.229 17 R C 1.912 178.193 176.300 -0.032 0.000 1.128 17 R CA 1.597 57.686 56.100 -0.017 0.000 0.960 17 R CB -0.125 30.160 30.300 -0.026 0.000 0.855 17 R HN 0.342 nan 8.270 nan 0.000 0.432 18 N N 1.181 119.882 118.700 0.002 0.000 2.309 18 N HA -0.091 4.648 4.740 -0.001 0.000 0.182 18 N C 1.570 177.079 175.510 -0.002 0.000 1.018 18 N CA 1.186 54.235 53.050 -0.002 0.000 0.876 18 N CB -0.357 38.141 38.487 0.018 0.000 0.972 18 N HN 0.326 nan 8.380 nan 0.000 0.434 19 A N 1.091 123.918 122.820 0.013 0.000 1.915 19 A HA -0.177 4.142 4.320 -0.001 0.000 0.220 19 A C 1.412 178.994 177.584 -0.003 0.000 1.198 19 A CA 1.428 53.472 52.037 0.013 0.000 0.647 19 A CB -0.089 18.927 19.000 0.026 0.000 0.825 19 A HN 0.098 nan 8.150 nan 0.000 0.456 20 R N -2.895 117.591 120.500 -0.023 0.000 2.797 20 R HA 0.457 4.797 4.340 -0.001 0.000 0.251 20 R C 1.112 177.373 176.300 -0.066 0.000 1.107 20 R CA -0.005 56.070 56.100 -0.041 0.000 1.084 20 R CB 0.175 30.441 30.300 -0.057 0.000 1.205 20 R HN 0.196 nan 8.270 nan 0.000 0.515 21 G N 0.240 108.998 108.800 -0.070 0.000 3.181 21 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.219 21 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.219 21 G C 0.462 175.290 174.900 -0.119 0.000 1.182 21 G CA 0.135 45.191 45.100 -0.073 0.000 0.791 21 G HN 0.595 nan 8.290 nan 0.000 0.537 22 T N -2.621 111.808 114.554 -0.208 0.000 2.732 22 T HA 0.350 4.699 4.350 -0.001 0.000 0.287 22 T C 1.449 175.960 174.700 -0.316 0.000 0.993 22 T CA -0.614 61.265 62.100 -0.368 0.000 0.966 22 T CB 1.700 70.051 68.868 -0.862 0.000 1.047 22 T HN -0.076 nan 8.240 nan 0.000 0.527 23 I N -0.280 120.079 120.570 -0.352 0.000 3.228 23 I HA 0.193 4.362 4.170 -0.001 0.000 0.279 23 I C -0.232 175.840 176.117 -0.076 0.000 1.221 23 I CA -0.324 60.895 61.300 -0.134 0.000 1.458 23 I CB 0.116 38.109 38.000 -0.010 0.000 1.105 23 I HN 0.717 nan 8.210 nan 0.000 0.445 24 Y N 0.588 120.902 120.300 0.024 0.000 2.528 24 Y HA 0.730 5.280 4.550 0.000 0.000 0.335 24 Y C -2.807 173.109 175.900 0.027 0.000 1.093 24 Y CA -4.037 54.079 58.100 0.026 0.000 1.134 24 Y CB -0.714 37.760 38.460 0.023 0.000 1.253 24 Y HN -0.182 nan 8.280 nan 0.000 0.478 25 P HA 0.066 nan 4.420 nan 0.000 0.278 25 P C -1.012 176.358 177.300 0.117 0.000 1.238 25 P CA -0.035 63.186 63.100 0.201 0.000 0.794 25 P CB 1.308 33.095 31.700 0.145 0.000 0.955 26 D N 2.562 123.031 120.400 0.115 0.000 2.280 26 D HA 0.222 4.861 4.640 -0.001 0.000 0.236 26 D C -1.687 174.651 176.300 0.063 0.000 1.082 26 D CA -2.491 51.558 54.000 0.081 0.000 0.834 26 D CB 1.193 42.050 40.800 0.095 0.000 1.100 26 D HN 0.032 nan 8.370 nan 0.000 0.486 27 P HA -0.135 nan 4.420 nan 0.000 0.219 27 P C 1.571 178.868 177.300 -0.004 0.000 1.146 27 P CA 0.480 63.585 63.100 0.009 0.000 0.808 27 P CB 0.419 32.113 31.700 -0.009 0.000 0.779 28 V N 0.138 120.059 119.914 0.011 0.000 2.287 28 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 28 V C 2.708 178.835 176.094 0.054 0.000 1.053 28 V CA 2.058 64.355 62.300 -0.004 0.000 1.027 28 V CB -1.268 30.587 31.823 0.053 0.000 0.646 28 V HN 0.214 nan 8.190 nan 0.000 0.447 29 Q N -0.238 119.653 119.800 0.152 0.000 2.119 29 Q HA -0.185 4.154 4.340 -0.001 0.000 0.201 29 Q C 2.221 178.314 176.000 0.156 0.000 0.972 29 Q CA 1.758 57.703 55.803 0.235 0.000 0.847 29 Q CB -0.215 28.623 28.738 0.167 0.000 0.903 29 Q HN 0.643 nan 8.270 nan 0.000 0.433 30 A N 0.576 123.440 122.820 0.074 0.000 1.969 30 A HA -0.050 4.270 4.320 -0.001 0.000 0.218 30 A C 2.217 179.814 177.584 0.021 0.000 1.169 30 A CA 1.407 53.473 52.037 0.048 0.000 0.635 30 A CB -0.677 18.339 19.000 0.026 0.000 0.810 30 A HN 0.532 nan 8.150 nan 0.000 0.445 31 A N -0.800 121.997 122.820 -0.039 0.000 1.877 31 A HA -0.003 4.316 4.320 -0.001 0.000 0.216 31 A C 1.964 179.481 177.584 -0.111 0.000 1.186 31 A CA 1.406 53.370 52.037 -0.121 0.000 0.620 31 A CB -0.791 18.068 19.000 -0.235 0.000 0.822 31 A HN 0.485 nan 8.150 nan 0.000 0.443 32 F N -0.103 119.850 119.950 0.005 0.000 2.134 32 F HA -0.145 4.381 4.527 -0.001 0.000 0.299 32 F C 2.145 177.947 175.800 0.003 0.000 1.097 32 F CA 1.392 59.394 58.000 0.004 0.000 1.264 32 F CB -0.337 38.666 39.000 0.005 0.000 1.001 32 F HN 0.122 nan 8.300 nan 0.000 0.479 33 I N -0.383 120.306 120.570 0.198 0.000 2.252 33 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 33 I C 2.589 178.750 176.117 0.074 0.000 1.102 33 I CA 1.116 62.486 61.300 0.117 0.000 1.385 33 I CB -0.644 37.407 38.000 0.086 0.000 1.064 33 I HN 0.107 nan 8.210 nan 0.000 0.414 34 A N 0.481 123.332 122.820 0.050 0.000 1.841 34 A HA -0.203 4.116 4.320 -0.001 0.000 0.214 34 A C 2.188 179.784 177.584 0.021 0.000 1.195 34 A CA 1.482 53.534 52.037 0.024 0.000 0.611 34 A CB -0.715 18.287 19.000 0.002 0.000 0.835 34 A HN 0.390 nan 8.150 nan 0.000 0.443 35 E N -0.411 119.798 120.200 0.015 0.000 2.187 35 E HA -0.277 4.072 4.350 -0.001 0.000 0.199 35 E C 1.938 178.558 176.600 0.034 0.000 1.004 35 E CA 1.626 58.035 56.400 0.015 0.000 0.813 35 E CB -0.177 29.527 29.700 0.007 0.000 0.736 35 E HN 0.735 nan 8.360 nan 0.000 0.468 36 Q N -1.344 118.489 119.800 0.055 0.000 2.356 36 Q HA 0.182 4.521 4.340 -0.001 0.000 0.205 36 Q C 1.137 177.159 176.000 0.036 0.000 0.901 36 Q CA 0.315 56.150 55.803 0.054 0.000 0.938 36 Q CB 0.906 29.690 28.738 0.076 0.000 1.081 36 Q HN 0.128 nan 8.270 nan 0.000 0.517 37 A N -0.397 122.443 122.820 0.032 0.000 2.465 37 A HA 0.503 4.823 4.320 -0.001 0.000 0.255 37 A C 1.100 178.695 177.584 0.018 0.000 1.274 37 A CA 0.504 52.556 52.037 0.025 0.000 0.920 37 A CB 0.361 19.378 19.000 0.029 0.000 1.033 37 A HN 0.315 nan 8.150 nan 0.000 0.516 38 G N -1.801 107.008 108.800 0.014 0.000 2.183 38 G HA2 0.218 4.177 3.960 -0.001 0.000 0.168 38 G HA3 0.218 4.177 3.960 -0.001 0.000 0.168 38 G C 0.374 175.271 174.900 -0.005 0.000 1.008 38 G CA -0.032 45.071 45.100 0.004 0.000 0.677 38 G HN 1.427 nan 8.290 nan 0.000 0.498 39 A N 0.143 122.960 122.820 -0.005 0.000 2.407 39 A HA 0.599 4.919 4.320 -0.001 0.000 0.248 39 A C 0.893 178.465 177.584 -0.019 0.000 1.082 39 A CA 0.662 52.689 52.037 -0.017 0.000 0.785 39 A CB 0.372 19.361 19.000 -0.018 0.000 1.020 39 A HN 0.210 nan 8.150 nan 0.000 0.489 40 D N 0.705 121.089 120.400 -0.027 0.000 2.417 40 D HA 0.239 4.878 4.640 -0.001 0.000 0.207 40 D C 0.677 176.966 176.300 -0.018 0.000 1.075 40 D CA 1.053 55.038 54.000 -0.025 0.000 0.851 40 D CB 0.800 41.579 40.800 -0.034 0.000 0.976 40 D HN 0.691 nan 8.370 nan 0.000 0.505 41 G N 0.435 109.224 108.800 -0.019 0.000 2.660 41 G HA2 0.486 4.445 3.960 -0.001 0.000 0.290 41 G HA3 0.486 4.445 3.960 -0.001 0.000 0.290 41 G C -1.593 173.294 174.900 -0.022 0.000 1.432 41 G CA -0.457 44.640 45.100 -0.006 0.000 0.807 41 G HN -0.103 nan 8.290 nan 0.000 0.485 42 I N 1.156 121.713 120.570 -0.021 0.000 2.406 42 I HA 0.442 4.611 4.170 -0.001 0.000 0.290 42 I C -0.100 176.000 176.117 -0.028 0.000 0.999 42 I CA -0.512 60.764 61.300 -0.039 0.000 1.124 42 I CB 1.418 39.380 38.000 -0.062 0.000 1.289 42 I HN 0.307 nan 8.210 nan 0.000 0.441 43 T N 6.170 120.697 114.554 -0.045 0.000 2.824 43 T HA 0.685 5.035 4.350 -0.001 0.000 0.280 43 T C -0.119 174.548 174.700 -0.055 0.000 0.995 43 T CA -0.534 61.537 62.100 -0.049 0.000 1.009 43 T CB 1.946 70.767 68.868 -0.078 0.000 0.955 43 T HN 0.449 nan 8.240 nan 0.000 0.452 44 V N 0.656 120.550 119.914 -0.033 0.000 2.925 44 V HA 0.562 4.682 4.120 -0.001 0.000 0.311 44 V C -0.906 175.223 176.094 0.057 0.000 1.104 44 V CA -1.097 61.192 62.300 -0.019 0.000 0.954 44 V CB 1.910 33.727 31.823 -0.010 0.000 1.022 44 V HN 1.032 nan 8.190 nan 0.000 0.427 45 H N 3.506 122.559 119.070 -0.028 0.000 2.541 45 H HA 0.623 5.179 4.556 -0.000 0.000 0.316 45 H C -1.213 174.189 175.328 0.124 0.000 1.043 45 H CA -0.994 55.081 56.048 0.045 0.000 1.232 45 H CB 1.761 31.566 29.762 0.072 0.000 1.406 45 H HN 0.724 nan 8.280 nan 0.000 0.469 46 L N 6.955 128.364 121.223 0.310 0.000 2.282 46 L HA 0.261 4.600 4.340 -0.001 0.000 0.287 46 L C -0.127 176.755 176.870 0.020 0.000 1.075 46 L CA -0.120 54.788 54.840 0.114 0.000 0.839 46 L CB 0.083 42.194 42.059 0.087 0.000 1.219 46 L HN 0.654 nan 8.230 nan 0.000 0.434 47 R N 2.720 123.066 120.500 -0.255 0.000 2.594 47 R HA 0.032 4.371 4.340 -0.001 0.000 0.272 47 R C 0.996 177.217 176.300 -0.133 0.000 1.074 47 R CA -0.084 55.831 56.100 -0.308 0.000 1.105 47 R CB 0.642 30.659 30.300 -0.472 0.000 1.008 47 R HN 0.647 nan 8.270 nan 0.000 0.472 48 E N 1.450 121.603 120.200 -0.079 0.000 2.118 48 E HA -0.240 4.109 4.350 -0.001 0.000 0.195 48 E C 0.878 177.438 176.600 -0.067 0.000 0.992 48 E CA 1.928 58.300 56.400 -0.047 0.000 0.804 48 E CB 0.106 29.792 29.700 -0.023 0.000 0.741 48 E HN 0.665 nan 8.360 nan 0.000 0.458 49 D N -0.219 120.120 120.400 -0.102 0.000 2.349 49 D HA -0.128 4.511 4.640 -0.001 0.000 0.224 49 D C -0.061 176.167 176.300 -0.120 0.000 1.029 49 D CA 0.042 53.982 54.000 -0.101 0.000 0.879 49 D CB -0.075 40.667 40.800 -0.097 0.000 0.906 49 D HN -0.006 nan 8.370 nan 0.000 0.528 50 R N 0.544 120.958 120.500 -0.144 0.000 3.266 50 R HA -0.256 4.083 4.340 -0.001 0.000 0.245 50 R C 1.186 177.390 176.300 -0.159 0.000 0.941 50 R CA 0.973 56.990 56.100 -0.138 0.000 0.638 50 R CB -2.813 27.447 30.300 -0.067 0.000 1.019 50 R HN 0.667 nan 8.270 nan 0.000 0.462 51 R N -0.111 120.228 120.500 -0.268 0.000 2.189 51 R HA -0.125 4.214 4.340 -0.001 0.000 0.218 51 R C 1.330 177.562 176.300 -0.114 0.000 1.074 51 R CA 1.909 57.891 56.100 -0.196 0.000 0.991 51 R CB -0.014 30.174 30.300 -0.186 0.000 0.883 51 R HN 0.672 nan 8.270 nan 0.000 0.457 52 H N -0.815 118.219 119.070 -0.059 0.000 2.534 52 H HA 0.365 4.922 4.556 0.002 0.000 0.201 52 H C 0.415 175.715 175.328 -0.047 0.000 1.042 52 H CA -0.613 55.407 56.048 -0.046 0.000 1.315 52 H CB -0.238 29.490 29.762 -0.056 0.000 1.268 52 H HN -0.100 nan 8.280 nan 0.000 0.474 53 I N 4.039 124.835 120.570 0.377 0.000 2.556 53 I HA 0.150 4.319 4.170 -0.001 0.000 0.284 53 I C 0.570 176.729 176.117 0.069 0.000 1.114 53 I CA 0.265 61.662 61.300 0.161 0.000 1.418 53 I CB 0.752 38.840 38.000 0.148 0.000 1.394 53 I HN 0.665 nan 8.210 nan 0.000 0.552 54 T N 1.566 116.141 114.554 0.034 0.000 2.922 54 T HA 0.313 4.662 4.350 -0.001 0.000 0.281 54 T C 0.848 175.554 174.700 0.010 0.000 1.005 54 T CA -0.765 61.341 62.100 0.011 0.000 0.982 54 T CB 1.754 70.625 68.868 0.004 0.000 1.158 54 T HN 0.477 nan 8.240 nan 0.000 0.566 55 D N -0.207 120.195 120.400 0.004 0.000 2.117 55 D HA -0.109 4.530 4.640 -0.001 0.000 0.198 55 D C 2.175 178.478 176.300 0.004 0.000 0.982 55 D CA 0.595 54.598 54.000 0.005 0.000 0.828 55 D CB -0.163 40.638 40.800 0.002 0.000 0.967 55 D HN 0.432 nan 8.370 nan 0.000 0.464 56 R N 1.603 122.105 120.500 0.004 0.000 2.112 56 R HA -0.192 4.147 4.340 -0.001 0.000 0.242 56 R C 1.327 177.630 176.300 0.006 0.000 1.137 56 R CA 1.744 57.847 56.100 0.005 0.000 0.944 56 R CB -0.637 29.666 30.300 0.004 0.000 0.857 56 R HN 0.130 nan 8.270 nan 0.000 0.435 57 D N 0.064 120.468 120.400 0.006 0.000 2.092 57 D HA -0.140 4.499 4.640 -0.001 0.000 0.193 57 D C 2.095 178.393 176.300 -0.003 0.000 0.994 57 D CA 1.588 55.591 54.000 0.004 0.000 0.828 57 D CB -0.421 40.384 40.800 0.008 0.000 0.963 57 D HN 0.121 nan 8.370 nan 0.000 0.450 58 V N 1.225 121.140 119.914 0.002 0.000 2.287 58 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 58 V C 2.647 178.738 176.094 -0.005 0.000 1.053 58 V CA 1.958 64.257 62.300 -0.001 0.000 1.027 58 V CB -0.515 31.313 31.823 0.008 0.000 0.646 58 V HN 0.176 nan 8.190 nan 0.000 0.447 59 R N -0.109 120.391 120.500 -0.001 0.000 2.096 59 R HA -0.185 4.154 4.340 -0.001 0.000 0.240 59 R C 2.208 178.506 176.300 -0.003 0.000 1.139 59 R CA 2.200 58.299 56.100 -0.001 0.000 0.952 59 R CB -0.336 29.966 30.300 0.003 0.000 0.854 59 R HN 0.500 nan 8.270 nan 0.000 0.436 60 I N 0.558 121.126 120.570 -0.002 0.000 2.277 60 I HA -0.239 3.930 4.170 -0.001 0.000 0.243 60 I C 2.301 178.405 176.117 -0.022 0.000 1.094 60 I CA 0.771 62.071 61.300 -0.000 0.000 1.393 60 I CB -0.181 37.827 38.000 0.012 0.000 1.078 60 I HN 0.211 nan 8.210 nan 0.000 0.417 61 L N 0.299 121.498 121.223 -0.039 0.000 2.013 61 L HA -0.269 4.070 4.340 -0.001 0.000 0.212 61 L C 2.760 179.590 176.870 -0.068 0.000 1.073 61 L CA 1.212 56.006 54.840 -0.076 0.000 0.753 61 L CB -0.612 41.407 42.059 -0.067 0.000 0.890 61 L HN 0.219 nan 8.230 nan 0.000 0.432 62 R N 0.650 121.126 120.500 -0.038 0.000 2.153 62 R HA -0.225 4.114 4.340 -0.001 0.000 0.252 62 R C 2.046 178.329 176.300 -0.027 0.000 1.158 62 R CA 1.798 57.881 56.100 -0.028 0.000 0.975 62 R CB -0.378 29.912 30.300 -0.015 0.000 0.871 62 R HN 0.522 nan 8.270 nan 0.000 0.450 63 Q N -1.849 117.938 119.800 -0.022 0.000 2.356 63 Q HA 0.072 4.411 4.340 -0.001 0.000 0.205 63 Q C 1.191 177.188 176.000 -0.005 0.000 0.901 63 Q CA 1.193 56.992 55.803 -0.005 0.000 0.938 63 Q CB 0.759 29.503 28.738 0.011 0.000 1.081 63 Q HN 0.547 nan 8.270 nan 0.000 0.517 64 T N -2.710 111.811 114.554 -0.055 0.000 2.978 64 T HA 0.239 4.588 4.350 -0.001 0.000 0.248 64 T C 0.808 175.359 174.700 -0.249 0.000 1.018 64 T CA -0.357 61.678 62.100 -0.107 0.000 1.026 64 T CB 0.062 68.834 68.868 -0.161 0.000 1.032 64 T HN -0.012 nan 8.240 nan 0.000 0.485 65 I N 2.779 123.222 120.570 -0.213 0.000 2.741 65 I HA 0.010 4.179 4.170 -0.001 0.000 0.288 65 I C 1.362 177.417 176.117 -0.103 0.000 1.192 65 I CA 0.376 61.560 61.300 -0.195 0.000 1.426 65 I CB 0.862 38.785 38.000 -0.127 0.000 1.367 65 I HN 0.368 nan 8.210 nan 0.000 0.563 66 Q N 3.405 123.154 119.800 -0.084 0.000 2.352 66 Q HA 0.000 4.340 4.340 -0.001 0.000 0.212 66 Q C 1.283 177.271 176.000 -0.020 0.000 0.888 66 Q CA 0.592 56.386 55.803 -0.015 0.000 0.934 66 Q CB 0.562 29.325 28.738 0.042 0.000 1.093 66 Q HN 0.915 nan 8.270 nan 0.000 0.523 67 T N -0.267 114.263 114.554 -0.040 0.000 3.178 67 T HA 0.248 4.597 4.350 -0.001 0.000 0.184 67 T C 0.496 175.158 174.700 -0.063 0.000 0.752 67 T CA -0.421 61.653 62.100 -0.042 0.000 2.066 67 T CB 0.062 68.909 68.868 -0.036 0.000 2.261 67 T HN 0.197 nan 8.240 nan 0.000 0.422 68 R N -0.393 120.068 120.500 -0.064 0.000 2.739 68 R HA 0.680 5.020 4.340 -0.001 0.000 0.271 68 R C -1.215 175.080 176.300 -0.008 0.000 1.010 68 R CA -1.019 55.038 56.100 -0.072 0.000 0.897 68 R CB 1.685 31.847 30.300 -0.230 0.000 1.236 68 R HN 0.498 nan 8.270 nan 0.000 0.466 69 M N 2.190 121.800 119.600 0.016 0.000 2.264 69 M HA 0.321 4.800 4.480 -0.001 0.000 0.352 69 M C -1.226 175.138 176.300 0.107 0.000 1.173 69 M CA -0.597 54.724 55.300 0.035 0.000 1.075 69 M CB 1.559 34.164 32.600 0.009 0.000 1.621 69 M HN 0.780 nan 8.290 nan 0.000 0.457 70 N N 4.759 123.517 118.700 0.096 0.000 2.491 70 N HA 0.391 5.130 4.740 -0.001 0.000 0.274 70 N C -2.149 173.381 175.510 0.033 0.000 1.023 70 N CA -0.583 52.536 53.050 0.115 0.000 0.902 70 N CB 1.268 39.814 38.487 0.098 0.000 1.267 70 N HN 0.632 nan 8.380 nan 0.000 0.503 71 L N 2.493 123.737 121.223 0.034 0.000 2.265 71 L HA 0.545 4.884 4.340 -0.001 0.000 0.289 71 L C -0.324 176.533 176.870 -0.022 0.000 1.033 71 L CA -0.137 54.711 54.840 0.014 0.000 0.814 71 L CB 0.729 42.802 42.059 0.024 0.000 1.203 71 L HN 0.531 nan 8.230 nan 0.000 0.423 72 E N 6.759 126.923 120.200 -0.059 0.000 2.216 72 E HA 0.669 5.018 4.350 -0.001 0.000 0.279 72 E C -0.754 175.749 176.600 -0.161 0.000 0.997 72 E CA -0.371 55.897 56.400 -0.219 0.000 0.817 72 E CB 1.511 30.945 29.700 -0.443 0.000 1.096 72 E HN 0.732 nan 8.360 nan 0.000 0.393 73 M N -0.226 119.265 119.600 -0.182 0.000 2.562 73 M HA 0.651 5.130 4.480 -0.001 0.000 0.281 73 M C -1.536 174.770 176.300 0.010 0.000 1.195 73 M CA -1.010 54.298 55.300 0.013 0.000 0.888 73 M CB 1.443 34.069 32.600 0.045 0.000 1.731 73 M HN 0.399 nan 8.290 nan 0.000 0.493 74 A N 1.265 124.139 122.820 0.089 0.000 2.287 74 A HA 0.705 5.024 4.320 -0.001 0.000 0.273 74 A C -0.213 177.401 177.584 0.050 0.000 1.091 74 A CA -0.717 51.364 52.037 0.073 0.000 0.817 74 A CB 0.777 19.831 19.000 0.091 0.000 1.069 74 A HN 0.758 nan 8.150 nan 0.000 0.492 75 V N 2.393 122.333 119.914 0.044 0.000 2.267 75 V HA 0.372 4.491 4.120 -0.001 0.000 0.254 75 V C 0.500 176.612 176.094 0.031 0.000 1.144 75 V CA 0.466 62.787 62.300 0.035 0.000 0.992 75 V CB -0.672 31.172 31.823 0.034 0.000 1.199 75 V HN 1.048 nan 8.190 nan 0.000 0.493 76 T N -1.279 113.292 114.554 0.028 0.000 2.916 76 T HA 0.419 4.768 4.350 -0.001 0.000 0.292 76 T C 0.518 175.229 174.700 0.018 0.000 1.064 76 T CA -0.664 61.449 62.100 0.022 0.000 1.011 76 T CB 2.258 71.140 68.868 0.022 0.000 1.152 76 T HN 0.219 nan 8.240 nan 0.000 0.510 77 D N -0.020 120.388 120.400 0.014 0.000 2.117 77 D HA -0.104 4.535 4.640 -0.001 0.000 0.198 77 D C 1.883 178.190 176.300 0.011 0.000 0.982 77 D CA 1.360 55.367 54.000 0.012 0.000 0.828 77 D CB -0.027 40.779 40.800 0.009 0.000 0.967 77 D HN 0.854 nan 8.370 nan 0.000 0.464 78 E N -0.289 119.917 120.200 0.011 0.000 2.085 78 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 78 E C 1.790 178.397 176.600 0.013 0.000 0.994 78 E CA 1.050 57.456 56.400 0.010 0.000 0.801 78 E CB -0.025 29.680 29.700 0.008 0.000 0.743 78 E HN 0.139 nan 8.360 nan 0.000 0.453 79 M N 0.524 120.134 119.600 0.018 0.000 2.229 79 M HA -0.080 4.399 4.480 -0.001 0.000 0.264 79 M C 2.375 178.687 176.300 0.019 0.000 1.063 79 M CA 0.730 56.044 55.300 0.023 0.000 1.114 79 M CB -0.500 32.121 32.600 0.035 0.000 1.387 79 M HN 0.104 nan 8.290 nan 0.000 0.420 80 V N 0.428 120.352 119.914 0.017 0.000 2.379 80 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 80 V C 1.872 177.971 176.094 0.008 0.000 1.044 80 V CA 1.549 63.856 62.300 0.013 0.000 1.036 80 V CB -0.725 31.105 31.823 0.013 0.000 0.664 80 V HN 0.298 nan 8.190 nan 0.000 0.453 81 D N 0.363 120.767 120.400 0.008 0.000 2.104 81 D HA -0.171 4.469 4.640 -0.001 0.000 0.194 81 D C 2.031 178.334 176.300 0.004 0.000 0.994 81 D CA 1.520 55.523 54.000 0.005 0.000 0.830 81 D CB -0.267 40.535 40.800 0.004 0.000 0.959 81 D HN 0.385 nan 8.370 nan 0.000 0.452 82 I N 0.786 121.360 120.570 0.007 0.000 2.286 82 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 82 I C 2.288 178.408 176.117 0.006 0.000 1.115 82 I CA 1.051 62.355 61.300 0.007 0.000 1.392 82 I CB -0.075 37.931 38.000 0.011 0.000 1.065 82 I HN -0.060 nan 8.210 nan 0.000 0.418 83 A N -0.817 122.007 122.820 0.007 0.000 2.067 83 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 83 A C 2.309 179.890 177.584 -0.004 0.000 1.156 83 A CA 0.951 52.990 52.037 0.004 0.000 0.683 83 A CB -0.885 18.120 19.000 0.008 0.000 0.808 83 A HN 0.525 nan 8.150 nan 0.000 0.455 84 C N -0.655 118.643 119.300 -0.003 0.000 2.446 84 C HA -0.048 4.411 4.460 -0.001 0.000 0.279 84 C C 2.361 177.345 174.990 -0.010 0.000 1.366 84 C CA 0.963 59.976 59.018 -0.008 0.000 1.763 84 C CB -0.775 26.961 27.740 -0.005 0.000 1.929 84 C HN 0.694 nan 8.230 nan 0.000 0.509 85 D N 0.756 121.152 120.400 -0.006 0.000 2.120 85 D HA -0.073 4.567 4.640 -0.001 0.000 0.202 85 D C 1.960 178.255 176.300 -0.008 0.000 0.972 85 D CA 1.043 55.039 54.000 -0.006 0.000 0.837 85 D CB 0.006 40.804 40.800 -0.003 0.000 0.989 85 D HN 0.189 nan 8.370 nan 0.000 0.469 86 I N 1.197 121.763 120.570 -0.007 0.000 2.394 86 I HA -0.112 4.057 4.170 -0.001 0.000 0.251 86 I C 0.702 176.811 176.117 -0.014 0.000 1.136 86 I CA 0.717 62.012 61.300 -0.008 0.000 1.425 86 I CB -0.769 37.230 38.000 -0.003 0.000 1.079 86 I HN 0.143 nan 8.210 nan 0.000 0.425 87 K N 0.402 120.790 120.400 -0.019 0.000 4.007 87 K HA -0.159 4.160 4.320 -0.001 0.000 0.279 87 K C -2.282 174.295 176.600 -0.037 0.000 0.919 87 K CA -0.260 56.007 56.287 -0.034 0.000 0.800 87 K CB -1.296 31.180 32.500 -0.039 0.000 1.572 87 K HN 0.249 nan 8.250 nan 0.000 0.443 88 P HA 0.019 nan 4.420 nan 0.000 0.274 88 P C 0.623 177.884 177.300 -0.064 0.000 1.246 88 P CA -0.256 62.833 63.100 -0.018 0.000 0.795 88 P CB 0.600 32.307 31.700 0.012 0.000 1.006 89 H N 0.409 119.371 119.070 -0.181 0.000 2.321 89 H HA 0.007 4.562 4.556 -0.002 0.000 0.300 89 H C 0.037 175.045 175.328 -0.533 0.000 1.087 89 H CA 1.483 57.303 56.048 -0.380 0.000 1.319 89 H CB -0.168 29.300 29.762 -0.491 0.000 1.379 89 H HN 0.263 nan 8.280 nan 0.000 0.501 90 F N -1.057 118.942 119.950 0.081 0.000 2.507 90 F HA 0.385 4.911 4.527 -0.002 0.000 0.327 90 F C -0.451 175.317 175.800 -0.054 0.000 1.068 90 F CA -1.009 56.969 58.000 -0.036 0.000 0.965 90 F CB 1.412 40.351 39.000 -0.101 0.000 1.192 90 F HN -0.030 nan 8.300 nan 0.000 0.476 91 C N 2.161 121.555 119.300 0.156 0.000 2.369 91 C HA 0.547 5.006 4.460 -0.001 0.000 0.322 91 C C -0.560 174.456 174.990 0.043 0.000 1.258 91 C CA -1.003 58.058 59.018 0.072 0.000 1.487 91 C CB 0.290 28.056 27.740 0.044 0.000 2.165 91 C HN 0.918 nan 8.230 nan 0.000 0.483 92 C N 7.309 126.602 119.300 -0.012 0.000 2.255 92 C HA 0.598 5.057 4.460 -0.001 0.000 0.326 92 C C -0.142 174.815 174.990 -0.054 0.000 1.258 92 C CA -0.557 58.433 59.018 -0.047 0.000 1.676 92 C CB -1.257 26.409 27.740 -0.124 0.000 2.314 92 C HN 0.831 nan 8.230 nan 0.000 0.509 93 L N 6.380 127.608 121.223 0.010 0.000 2.305 93 L HA 0.712 5.052 4.340 -0.001 0.000 0.281 93 L C -0.065 176.843 176.870 0.063 0.000 1.085 93 L CA -0.199 54.656 54.840 0.025 0.000 0.813 93 L CB 1.170 43.258 42.059 0.049 0.000 1.157 93 L HN 0.335 nan 8.230 nan 0.000 0.436 94 V N 4.162 124.098 119.914 0.037 0.000 2.851 94 V HA 0.412 4.531 4.120 -0.001 0.000 0.307 94 V C -2.226 173.929 176.094 0.101 0.000 1.129 94 V CA -1.403 60.943 62.300 0.077 0.000 0.932 94 V CB 3.232 34.955 31.823 -0.167 0.000 1.024 94 V HN 0.599 nan 8.190 nan 0.000 0.426 95 P HA 0.276 nan 4.420 nan 0.000 0.271 95 P C -0.267 177.106 177.300 0.121 0.000 1.216 95 P CA 0.300 63.470 63.100 0.117 0.000 0.776 95 P CB 1.653 33.423 31.700 0.117 0.000 0.881 96 E N 0.649 120.908 120.200 0.099 0.000 2.571 96 E HA 0.079 4.428 4.350 -0.001 0.000 0.204 96 E C 0.225 176.859 176.600 0.057 0.000 0.851 96 E CA -0.077 56.379 56.400 0.094 0.000 1.358 96 E CB 0.400 30.161 29.700 0.102 0.000 1.327 96 E HN 0.413 nan 8.360 nan 0.000 0.665 97 K N 1.063 121.492 120.400 0.047 0.000 2.090 97 K HA 0.271 4.590 4.320 -0.001 0.000 0.250 97 K C 0.745 177.365 176.600 0.033 0.000 1.004 97 K CA -0.335 55.972 56.287 0.033 0.000 0.919 97 K CB 1.163 33.678 32.500 0.026 0.000 1.045 97 K HN -0.047 nan 8.250 nan 0.000 0.471 98 R N 0.843 121.357 120.500 0.024 0.000 2.211 98 R HA -0.209 4.130 4.340 -0.001 0.000 0.240 98 R C 1.000 177.312 176.300 0.019 0.000 1.144 98 R CA 1.774 57.887 56.100 0.021 0.000 0.992 98 R CB 0.186 30.495 30.300 0.015 0.000 0.869 98 R HN 0.469 nan 8.270 nan 0.000 0.462 99 Q N -0.443 119.369 119.800 0.020 0.000 2.392 99 Q HA 0.102 4.441 4.340 -0.001 0.000 0.203 99 Q C -0.188 175.825 176.000 0.022 0.000 0.917 99 Q CA 0.520 56.334 55.803 0.018 0.000 0.939 99 Q CB 0.666 29.414 28.738 0.016 0.000 1.063 99 Q HN 0.355 nan 8.270 nan 0.000 0.516 106 G N -1.259 107.441 108.800 -0.165 0.000 2.621 106 G HA2 0.510 4.469 3.960 -0.001 0.000 0.271 106 G HA3 0.510 4.469 3.960 -0.001 0.000 0.271 106 G C 0.291 175.148 174.900 -0.072 0.000 1.236 106 G CA -0.755 44.187 45.100 -0.264 0.000 0.958 106 G HN 0.692 nan 8.290 nan 0.000 0.512 107 L N 0.046 121.256 121.223 -0.021 0.000 2.485 107 L HA 0.026 4.366 4.340 -0.001 0.000 0.275 107 L C 0.174 177.046 176.870 0.003 0.000 1.207 107 L CA -0.157 54.701 54.840 0.030 0.000 0.855 107 L CB 0.777 42.876 42.059 0.067 0.000 1.114 107 L HN 0.484 nan 8.230 nan 0.000 0.485 108 D N 3.008 123.415 120.400 0.012 0.000 2.558 108 D HA 0.102 4.742 4.640 -0.001 0.000 0.221 108 D C 0.925 177.235 176.300 0.015 0.000 1.143 108 D CA -0.223 53.781 54.000 0.006 0.000 1.010 108 D CB 0.645 41.448 40.800 0.005 0.000 1.068 108 D HN 0.235 nan 8.370 nan 0.000 0.511 109 V N 2.794 122.719 119.914 0.018 0.000 2.270 109 V HA -0.221 3.898 4.120 -0.001 0.000 0.245 109 V C 2.530 178.637 176.094 0.022 0.000 1.043 109 V CA 1.924 64.239 62.300 0.025 0.000 1.014 109 V CB -0.858 30.983 31.823 0.031 0.000 0.645 109 V HN 0.575 nan 8.190 nan 0.000 0.447 110 A N 0.846 123.678 122.820 0.020 0.000 1.859 110 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 110 A C 2.479 180.072 177.584 0.014 0.000 1.198 110 A CA 2.330 54.378 52.037 0.019 0.000 0.629 110 A CB -1.576 17.435 19.000 0.019 0.000 0.830 110 A HN 0.558 nan 8.150 nan 0.000 0.446 111 G N -1.300 107.506 108.800 0.010 0.000 2.507 111 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.221 111 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.221 111 G C 1.080 175.986 174.900 0.011 0.000 1.119 111 G CA 1.141 46.246 45.100 0.009 0.000 0.751 111 G HN 0.672 nan 8.290 nan 0.000 0.574 112 Q N -0.555 119.254 119.800 0.014 0.000 2.470 112 Q HA 0.393 4.732 4.340 -0.001 0.000 0.389 112 Q C 0.945 176.956 176.000 0.018 0.000 0.888 112 Q CA -0.408 55.404 55.803 0.016 0.000 1.106 112 Q CB 1.552 30.301 28.738 0.018 0.000 1.368 112 Q HN 0.146 nan 8.270 nan 0.000 0.403 113 V N 0.400 120.324 119.914 0.017 0.000 2.667 113 V HA -0.214 3.905 4.120 -0.001 0.000 0.252 113 V C 1.254 177.358 176.094 0.016 0.000 1.065 113 V CA 2.013 64.324 62.300 0.018 0.000 1.083 113 V CB 0.204 32.038 31.823 0.018 0.000 0.692 113 V HN 0.536 nan 8.190 nan 0.000 0.468 114 D N -0.236 120.172 120.400 0.014 0.000 2.103 114 D HA -0.174 4.465 4.640 -0.001 0.000 0.199 114 D C 2.039 178.347 176.300 0.014 0.000 0.978 114 D CA 1.489 55.496 54.000 0.013 0.000 0.829 114 D CB -0.055 40.752 40.800 0.010 0.000 0.981 114 D HN 0.457 nan 8.370 nan 0.000 0.464 115 K N 0.260 120.669 120.400 0.015 0.000 2.063 115 K HA -0.132 4.187 4.320 -0.001 0.000 0.208 115 K C 2.058 178.670 176.600 0.019 0.000 1.048 115 K CA 1.020 57.317 56.287 0.016 0.000 0.928 115 K CB 0.087 32.598 32.500 0.017 0.000 0.713 115 K HN -0.078 nan 8.250 nan 0.000 0.442 116 M N 0.477 120.090 119.600 0.022 0.000 2.229 116 M HA -0.087 4.392 4.480 -0.001 0.000 0.264 116 M C 2.019 178.334 176.300 0.024 0.000 1.063 116 M CA 1.529 56.845 55.300 0.026 0.000 1.114 116 M CB -0.931 31.687 32.600 0.030 0.000 1.387 116 M HN 0.156 nan 8.290 nan 0.000 0.420 117 T N 1.262 115.828 114.554 0.020 0.000 2.777 117 T HA -0.093 4.257 4.350 -0.001 0.000 0.266 117 T C 1.859 176.568 174.700 0.015 0.000 1.040 117 T CA 0.967 63.078 62.100 0.017 0.000 1.141 117 T CB -0.302 68.574 68.868 0.014 0.000 0.868 117 T HN 0.242 nan 8.240 nan 0.000 0.444 118 L N 1.408 122.639 121.223 0.014 0.000 2.017 118 L HA 0.045 4.384 4.340 -0.001 0.000 0.208 118 L C 2.564 179.443 176.870 0.014 0.000 1.073 118 L CA 1.954 56.802 54.840 0.012 0.000 0.745 118 L CB -0.990 41.076 42.059 0.011 0.000 0.894 118 L HN 0.212 nan 8.230 nan 0.000 0.432 119 A N -1.063 121.767 122.820 0.017 0.000 1.841 119 A HA -0.141 4.178 4.320 -0.001 0.000 0.214 119 A C 2.245 179.842 177.584 0.021 0.000 1.195 119 A CA 1.970 54.019 52.037 0.019 0.000 0.611 119 A CB -1.262 17.752 19.000 0.023 0.000 0.835 119 A HN 0.273 nan 8.150 nan 0.000 0.443 120 V N 0.231 120.161 119.914 0.026 0.000 2.313 120 V HA -0.316 3.803 4.120 -0.001 0.000 0.253 120 V C 2.759 178.865 176.094 0.021 0.000 1.070 120 V CA 2.268 64.586 62.300 0.029 0.000 1.057 120 V CB -1.554 30.288 31.823 0.033 0.000 0.653 120 V HN 0.666 nan 8.190 nan 0.000 0.450 121 G N -0.853 107.957 108.800 0.016 0.000 2.433 121 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.216 121 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.216 121 G C 1.738 176.641 174.900 0.006 0.000 1.186 121 G CA 0.859 45.965 45.100 0.010 0.000 0.779 121 G HN 0.435 nan 8.290 nan 0.000 0.543 122 R N -0.379 120.125 120.500 0.007 0.000 2.081 122 R HA 0.100 4.439 4.340 -0.001 0.000 0.235 122 R C 2.688 178.988 176.300 0.000 0.000 1.131 122 R CA 0.870 56.972 56.100 0.003 0.000 0.960 122 R CB -0.393 29.910 30.300 0.005 0.000 0.856 122 R HN 0.325 nan 8.270 nan 0.000 0.436 123 L N -0.248 120.978 121.223 0.004 0.000 2.027 123 L HA -0.135 4.204 4.340 -0.001 0.000 0.206 123 L C 2.563 179.428 176.870 -0.009 0.000 1.074 123 L CA 1.304 56.144 54.840 0.000 0.000 0.745 123 L CB -0.513 41.552 42.059 0.010 0.000 0.898 123 L HN 0.248 nan 8.230 nan 0.000 0.433 124 A N -0.776 122.043 122.820 -0.001 0.000 2.067 124 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 124 A C 1.737 179.312 177.584 -0.016 0.000 1.158 124 A CA 1.575 53.608 52.037 -0.007 0.000 0.661 124 A CB -0.425 18.579 19.000 0.008 0.000 0.801 124 A HN 0.342 nan 8.150 nan 0.000 0.452 125 D N -0.686 119.707 120.400 -0.012 0.000 2.348 125 D HA -0.039 4.600 4.640 -0.001 0.000 0.216 125 D C 1.517 177.804 176.300 -0.021 0.000 0.970 125 D CA 1.450 55.442 54.000 -0.014 0.000 0.889 125 D CB 0.223 41.017 40.800 -0.009 0.000 0.912 125 D HN 0.480 nan 8.370 nan 0.000 0.524 126 V N -4.253 115.644 119.914 -0.027 0.000 3.176 126 V HA 0.597 4.716 4.120 -0.001 0.000 0.332 126 V C 1.183 177.245 176.094 -0.053 0.000 1.414 126 V CA 0.281 62.561 62.300 -0.034 0.000 1.133 126 V CB 0.295 32.101 31.823 -0.028 0.000 1.088 126 V HN 0.116 nan 8.190 nan 0.000 0.473 127 G N 1.144 109.907 108.800 -0.060 0.000 2.157 127 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.239 127 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.239 127 G C -0.037 174.781 174.900 -0.137 0.000 0.982 127 G CA 0.171 45.215 45.100 -0.092 0.000 0.650 127 G HN 0.634 nan 8.290 nan 0.000 0.527 128 I N 1.397 121.905 120.570 -0.104 0.000 2.556 128 I HA 0.247 4.416 4.170 -0.001 0.000 0.284 128 I C 1.102 177.168 176.117 -0.085 0.000 1.114 128 I CA -0.364 60.865 61.300 -0.118 0.000 1.418 128 I CB 0.820 38.785 38.000 -0.058 0.000 1.394 128 I HN -0.019 nan 8.210 nan 0.000 0.552 129 L N 7.274 128.418 121.223 -0.132 0.000 2.315 129 L HA 0.254 4.593 4.340 -0.001 0.000 0.283 129 L C -0.293 176.670 176.870 0.155 0.000 1.089 129 L CA -0.374 54.494 54.840 0.047 0.000 0.833 129 L CB 0.732 42.821 42.059 0.050 0.000 1.170 129 L HN 0.344 nan 8.230 nan 0.000 0.442 130 V N 3.040 123.058 119.914 0.173 0.000 2.427 130 V HA 0.343 4.463 4.120 -0.001 0.000 0.286 130 V C 0.179 176.388 176.094 0.191 0.000 1.034 130 V CA -0.241 62.145 62.300 0.143 0.000 0.893 130 V CB 1.745 33.627 31.823 0.099 0.000 0.982 130 V HN 0.765 nan 8.190 nan 0.000 0.452 131 S N 4.884 120.659 115.700 0.125 0.000 2.500 131 S HA 0.760 5.229 4.470 -0.001 0.000 0.301 131 S C -0.959 173.709 174.600 0.114 0.000 1.092 131 S CA -0.600 57.683 58.200 0.138 0.000 1.030 131 S CB 0.917 64.138 63.200 0.035 0.000 1.031 131 S HN 0.552 nan 8.310 nan 0.000 0.483 132 L N 4.459 125.762 121.223 0.133 0.000 2.307 132 L HA 0.548 4.887 4.340 -0.001 0.000 0.284 132 L C -0.581 176.404 176.870 0.191 0.000 1.023 132 L CA -0.713 54.207 54.840 0.133 0.000 0.810 132 L CB 1.325 43.442 42.059 0.096 0.000 1.231 132 L HN 0.679 nan 8.230 nan 0.000 0.423 133 F N 6.027 125.986 119.950 0.014 0.000 2.404 133 F HA 0.631 5.156 4.527 -0.003 0.000 0.358 133 F C -0.027 175.802 175.800 0.048 0.000 1.120 133 F CA -0.641 57.368 58.000 0.015 0.000 1.144 133 F CB 0.511 39.495 39.000 -0.026 0.000 1.133 133 F HN 0.330 nan 8.300 nan 0.000 0.495 134 I N 1.895 122.289 120.570 -0.294 0.000 3.095 134 I HA 0.482 4.651 4.170 -0.001 0.000 0.310 134 I C -1.145 174.814 176.117 -0.263 0.000 1.196 134 I CA -1.251 59.904 61.300 -0.243 0.000 0.985 134 I CB 1.823 39.785 38.000 -0.062 0.000 1.250 134 I HN 0.270 nan 8.210 nan 0.000 0.446 135 D N 2.156 122.446 120.400 -0.184 0.000 2.368 135 D HA 0.225 4.864 4.640 -0.001 0.000 0.240 135 D C 0.344 176.617 176.300 -0.046 0.000 1.169 135 D CA 0.005 53.924 54.000 -0.136 0.000 0.906 135 D CB 1.427 42.147 40.800 -0.134 0.000 1.187 135 D HN 0.740 nan 8.370 nan 0.000 0.435 136 A N 1.536 124.345 122.820 -0.018 0.000 3.052 136 A HA 0.103 4.422 4.320 -0.001 0.000 0.266 136 A C 0.001 177.616 177.584 0.051 0.000 1.855 136 A CA -0.016 52.047 52.037 0.043 0.000 1.473 136 A CB -0.704 18.321 19.000 0.042 0.000 1.038 136 A HN 0.412 nan 8.150 nan 0.000 0.619 137 D N -0.473 119.971 120.400 0.074 0.000 2.649 137 D HA 0.526 5.165 4.640 -0.001 0.000 0.249 137 D C 0.488 176.908 176.300 0.201 0.000 1.112 137 D CA -0.574 53.457 54.000 0.052 0.000 0.850 137 D CB 0.498 41.295 40.800 -0.005 0.000 1.399 137 D HN 0.059 nan 8.370 nan 0.000 0.503 138 F N 2.123 122.010 119.950 -0.105 0.000 2.134 138 F HA -0.014 4.512 4.527 -0.002 0.000 0.299 138 F C 2.446 178.227 175.800 -0.032 0.000 1.097 138 F CA 0.820 58.717 58.000 -0.172 0.000 1.264 138 F CB -0.694 38.013 39.000 -0.488 0.000 1.001 138 F HN 0.523 nan 8.300 nan 0.000 0.479 139 R N 0.466 121.053 120.500 0.144 0.000 2.083 139 R HA -0.178 4.161 4.340 -0.001 0.000 0.237 139 R C 2.037 178.390 176.300 0.087 0.000 1.137 139 R CA 1.582 57.737 56.100 0.091 0.000 0.951 139 R CB -0.261 30.061 30.300 0.036 0.000 0.851 139 R HN 0.260 nan 8.270 nan 0.000 0.434 140 Q N 0.308 120.153 119.800 0.074 0.000 2.167 140 Q HA -0.109 4.230 4.340 -0.001 0.000 0.202 140 Q C 2.260 178.309 176.000 0.081 0.000 0.970 140 Q CA 1.118 56.956 55.803 0.058 0.000 0.855 140 Q CB -0.093 28.662 28.738 0.027 0.000 0.911 140 Q HN 0.483 nan 8.270 nan 0.000 0.438 141 I N 1.350 121.998 120.570 0.130 0.000 2.208 141 I HA -0.284 3.886 4.170 -0.001 0.000 0.245 141 I C 1.674 177.857 176.117 0.110 0.000 1.097 141 I CA 1.245 62.629 61.300 0.140 0.000 1.363 141 I CB -0.237 37.903 38.000 0.233 0.000 1.051 141 I HN 0.086 nan 8.210 nan 0.000 0.413 142 D N 0.891 121.378 120.400 0.144 0.000 2.144 142 D HA -0.110 4.529 4.640 -0.001 0.000 0.200 142 D C 2.250 178.584 176.300 0.057 0.000 0.978 142 D CA 1.456 55.517 54.000 0.100 0.000 0.833 142 D CB -0.088 40.784 40.800 0.120 0.000 0.961 142 D HN 0.362 nan 8.370 nan 0.000 0.470 143 A N 1.311 124.165 122.820 0.057 0.000 1.898 143 A HA -0.008 4.311 4.320 -0.001 0.000 0.216 143 A C 2.357 179.961 177.584 0.033 0.000 1.181 143 A CA 1.955 54.016 52.037 0.040 0.000 0.620 143 A CB -0.663 18.359 19.000 0.037 0.000 0.819 143 A HN 0.217 nan 8.150 nan 0.000 0.442 144 A N -0.359 122.484 122.820 0.038 0.000 1.873 144 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 144 A C 2.239 179.833 177.584 0.017 0.000 1.193 144 A CA 2.111 54.167 52.037 0.032 0.000 0.629 144 A CB -1.121 17.901 19.000 0.037 0.000 0.826 144 A HN 0.455 nan 8.150 nan 0.000 0.447 145 V N -0.227 119.690 119.914 0.006 0.000 2.343 145 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 145 V C 3.041 179.131 176.094 -0.006 0.000 1.051 145 V CA 1.919 64.210 62.300 -0.015 0.000 1.036 145 V CB -1.284 30.517 31.823 -0.038 0.000 0.654 145 V HN 0.642 nan 8.190 nan 0.000 0.451 146 A N 0.023 122.847 122.820 0.006 0.000 1.978 146 A HA -0.090 4.229 4.320 -0.001 0.000 0.220 146 A C 2.240 179.830 177.584 0.010 0.000 1.170 146 A CA 1.934 53.976 52.037 0.008 0.000 0.636 146 A CB -0.583 18.426 19.000 0.015 0.000 0.810 146 A HN 0.610 nan 8.150 nan 0.000 0.448 147 A N -2.138 120.691 122.820 0.015 0.000 2.238 147 A HA 0.408 4.727 4.320 -0.001 0.000 0.208 147 A C 1.894 179.488 177.584 0.017 0.000 1.177 147 A CA 1.195 53.243 52.037 0.018 0.000 0.804 147 A CB -0.871 18.144 19.000 0.025 0.000 0.823 147 A HN 1.856 nan 8.150 nan 0.000 0.482 148 G N -1.599 107.208 108.800 0.011 0.000 2.225 148 G HA2 0.012 3.971 3.960 -0.001 0.000 0.254 148 G HA3 0.012 3.971 3.960 -0.001 0.000 0.254 148 G C 0.577 175.488 174.900 0.018 0.000 0.988 148 G CA 0.273 45.378 45.100 0.009 0.000 0.625 148 G HN 1.698 nan 8.290 nan 0.000 0.527 149 A N 1.230 124.069 122.820 0.031 0.000 2.548 149 A HA 0.552 4.871 4.320 -0.001 0.000 0.247 149 A C 0.036 177.645 177.584 0.042 0.000 1.067 149 A CA 0.222 52.294 52.037 0.059 0.000 0.757 149 A CB 0.453 19.496 19.000 0.071 0.000 0.996 149 A HN 0.240 nan 8.150 nan 0.000 0.504 150 P HA 0.011 nan 4.420 nan 0.000 0.235 150 P C -0.405 176.759 177.300 -0.226 0.000 1.177 150 P CA 1.050 64.122 63.100 -0.047 0.000 0.785 150 P CB 0.128 31.840 31.700 0.020 0.000 0.885 151 Y N 0.696 120.995 120.300 -0.002 0.000 2.429 151 Y HA 0.471 5.020 4.550 -0.001 0.000 0.342 151 Y C 0.888 176.787 175.900 -0.002 0.000 1.004 151 Y CA -1.317 56.769 58.100 -0.023 0.000 1.075 151 Y CB 1.675 40.113 38.460 -0.035 0.000 1.214 151 Y HN -0.226 nan 8.280 nan 0.000 0.455 152 I N -0.753 119.898 120.570 0.134 0.000 2.603 152 I HA 0.673 4.842 4.170 -0.001 0.000 0.300 152 I C -0.953 175.253 176.117 0.149 0.000 1.017 152 I CA -0.983 60.391 61.300 0.123 0.000 1.098 152 I CB 2.288 40.331 38.000 0.071 0.000 1.279 152 I HN 0.581 nan 8.210 nan 0.000 0.437 153 E N 5.698 126.007 120.200 0.181 0.000 2.145 153 E HA 0.494 4.843 4.350 -0.001 0.000 0.270 153 E C -1.193 175.544 176.600 0.228 0.000 0.906 153 E CA -0.785 55.748 56.400 0.221 0.000 0.761 153 E CB 1.568 31.437 29.700 0.282 0.000 1.116 153 E HN 0.665 nan 8.360 nan 0.000 0.408 154 I N 4.372 125.037 120.570 0.159 0.000 2.396 154 I HA 0.066 4.236 4.170 -0.001 0.000 0.289 154 I C 0.500 176.719 176.117 0.170 0.000 1.056 154 I CA -0.279 61.084 61.300 0.105 0.000 1.365 154 I CB 0.411 38.464 38.000 0.087 0.000 1.407 154 I HN 0.606 nan 8.210 nan 0.000 0.509 155 H N 5.379 124.385 119.070 -0.107 0.000 3.004 155 H HA 0.027 4.582 4.556 -0.002 0.000 0.316 155 H C 0.875 176.268 175.328 0.108 0.000 1.014 155 H CA -0.041 55.986 56.048 -0.035 0.000 1.454 155 H CB 0.816 30.312 29.762 -0.443 0.000 1.472 155 H HN 0.726 nan 8.280 nan 0.000 0.571 156 T N 0.706 115.575 114.554 0.525 0.000 3.085 156 T HA 0.168 4.517 4.350 -0.001 0.000 0.264 156 T C 1.974 176.972 174.700 0.496 0.000 1.019 156 T CA -0.008 62.345 62.100 0.421 0.000 0.910 156 T CB 0.446 69.499 68.868 0.308 0.000 1.059 156 T HN 0.676 nan 8.240 nan 0.000 0.542 157 G N 2.137 111.379 108.800 0.738 0.000 2.491 157 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.218 157 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.218 157 G C 1.760 176.828 174.900 0.280 0.000 1.180 157 G CA 0.867 46.313 45.100 0.577 0.000 0.774 157 G HN 0.684 nan 8.290 nan 0.000 0.562 158 A N 0.022 122.940 122.820 0.163 0.000 1.877 158 A HA -0.041 4.278 4.320 -0.001 0.000 0.216 158 A C 2.216 179.874 177.584 0.123 0.000 1.186 158 A CA 1.815 53.903 52.037 0.085 0.000 0.620 158 A CB -0.806 18.203 19.000 0.016 0.000 0.822 158 A HN 0.593 nan 8.150 nan 0.000 0.443 159 Y N 0.679 121.023 120.300 0.074 0.000 2.097 159 Y HA -0.180 4.369 4.550 -0.002 0.000 0.282 159 Y C 2.573 178.517 175.900 0.073 0.000 1.152 159 Y CA 1.899 60.039 58.100 0.067 0.000 1.136 159 Y CB -0.540 37.963 38.460 0.073 0.000 0.975 159 Y HN 0.294 nan 8.280 nan 0.000 0.498 160 A N 0.124 122.916 122.820 -0.047 0.000 1.978 160 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 160 A C 1.674 179.181 177.584 -0.128 0.000 1.170 160 A CA 1.977 53.912 52.037 -0.170 0.000 0.636 160 A CB -0.680 18.348 19.000 0.047 0.000 0.810 160 A HN 0.654 nan 8.150 nan 0.000 0.448 161 D N 0.044 120.422 120.400 -0.036 0.000 2.349 161 D HA 0.244 4.884 4.640 -0.001 0.000 0.215 161 D C 0.934 177.206 176.300 -0.046 0.000 1.016 161 D CA 0.736 54.722 54.000 -0.022 0.000 0.870 161 D CB -0.407 40.409 40.800 0.026 0.000 0.917 161 D HN 0.419 nan 8.370 nan 0.000 0.524 162 A N 0.948 123.723 122.820 -0.074 0.000 2.583 162 A HA 0.034 4.353 4.320 -0.001 0.000 0.249 162 A C 1.313 178.864 177.584 -0.055 0.000 1.035 162 A CA 0.370 52.373 52.037 -0.057 0.000 0.777 162 A CB 0.156 19.117 19.000 -0.065 0.000 0.942 162 A HN 0.108 nan 8.150 nan 0.000 0.516 163 S N 0.889 116.571 115.700 -0.030 0.000 2.517 163 S HA 0.141 4.610 4.470 -0.001 0.000 0.214 163 S C 0.854 175.442 174.600 -0.019 0.000 0.991 163 S CA 0.538 58.724 58.200 -0.024 0.000 0.906 163 S CB -0.039 63.153 63.200 -0.014 0.000 0.789 163 S HN 1.151 nan 8.310 nan 0.000 0.513 164 T N -2.197 112.348 114.554 -0.015 0.000 2.916 164 T HA 0.567 4.916 4.350 -0.001 0.000 0.292 164 T C 0.818 175.515 174.700 -0.004 0.000 1.055 164 T CA -0.612 61.483 62.100 -0.008 0.000 1.009 164 T CB 1.641 70.507 68.868 -0.004 0.000 1.118 164 T HN -0.202 nan 8.240 nan 0.000 0.497 165 V N 1.453 121.368 119.914 0.002 0.000 2.407 165 V HA -0.015 4.104 4.120 -0.001 0.000 0.248 165 V C 2.342 178.448 176.094 0.020 0.000 1.055 165 V CA 1.547 63.854 62.300 0.012 0.000 1.049 165 V CB -0.931 30.900 31.823 0.013 0.000 0.662 165 V HN 0.858 nan 8.190 nan 0.000 0.455 166 L N -0.272 120.960 121.223 0.015 0.000 2.083 166 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 166 L C 2.549 179.431 176.870 0.020 0.000 1.083 166 L CA 2.208 57.057 54.840 0.016 0.000 0.752 166 L CB -0.377 41.688 42.059 0.009 0.000 0.899 166 L HN 0.472 nan 8.230 nan 0.000 0.433 167 E N -0.006 120.203 120.200 0.015 0.000 2.072 167 E HA -0.267 4.082 4.350 -0.001 0.000 0.191 167 E C 2.310 178.934 176.600 0.039 0.000 0.985 167 E CA 0.952 57.362 56.400 0.017 0.000 0.801 167 E CB 0.086 29.789 29.700 0.005 0.000 0.750 167 E HN 0.249 nan 8.360 nan 0.000 0.452 168 R N 0.360 120.883 120.500 0.037 0.000 2.070 168 R HA -0.205 4.134 4.340 -0.001 0.000 0.233 168 R C 2.360 178.748 176.300 0.147 0.000 1.137 168 R CA 2.042 58.188 56.100 0.076 0.000 0.945 168 R CB -0.104 30.214 30.300 0.029 0.000 0.845 168 R HN 0.194 nan 8.270 nan 0.000 0.430 169 Q N -0.430 119.428 119.800 0.096 0.000 2.084 169 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 169 Q C 2.116 178.159 176.000 0.073 0.000 0.978 169 Q CA 1.839 57.694 55.803 0.086 0.000 0.844 169 Q CB -0.117 28.654 28.738 0.056 0.000 0.898 169 Q HN 0.502 nan 8.270 nan 0.000 0.426 170 A N 0.868 123.721 122.820 0.056 0.000 1.933 170 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 170 A C 1.832 179.446 177.584 0.050 0.000 1.175 170 A CA 1.362 53.421 52.037 0.037 0.000 0.628 170 A CB -0.248 18.763 19.000 0.019 0.000 0.814 170 A HN 0.215 nan 8.150 nan 0.000 0.444 171 E N -0.498 119.757 120.200 0.092 0.000 2.112 171 E HA -0.104 4.245 4.350 -0.001 0.000 0.190 171 E C 1.944 178.616 176.600 0.120 0.000 0.979 171 E CA 0.793 57.267 56.400 0.123 0.000 0.814 171 E CB -0.597 29.226 29.700 0.205 0.000 0.762 171 E HN 0.501 nan 8.360 nan 0.000 0.460 172 L N 1.431 122.741 121.223 0.146 0.000 2.017 172 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 172 L C 2.496 179.366 176.870 -0.000 0.000 1.073 172 L CA 1.952 56.802 54.840 0.018 0.000 0.745 172 L CB -0.643 41.447 42.059 0.051 0.000 0.894 172 L HN 0.193 nan 8.230 nan 0.000 0.432 173 M N -1.708 117.908 119.600 0.026 0.000 2.132 173 M HA -0.165 4.314 4.480 -0.001 0.000 0.263 173 M C 2.394 178.709 176.300 0.024 0.000 1.065 173 M CA 1.786 57.099 55.300 0.022 0.000 1.122 173 M CB -0.719 31.894 32.600 0.022 0.000 1.365 173 M HN 0.032 nan 8.290 nan 0.000 0.411 174 R N 0.740 121.248 120.500 0.015 0.000 2.119 174 R HA -0.127 4.212 4.340 -0.001 0.000 0.246 174 R C 2.091 178.415 176.300 0.040 0.000 1.146 174 R CA 2.387 58.491 56.100 0.007 0.000 0.962 174 R CB -0.585 29.710 30.300 -0.009 0.000 0.863 174 R HN 0.542 nan 8.270 nan 0.000 0.442 175 I N -0.218 120.367 120.570 0.025 0.000 2.252 175 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 175 I C 2.491 178.626 176.117 0.031 0.000 1.102 175 I CA 1.074 62.386 61.300 0.020 0.000 1.385 175 I CB -0.294 37.681 38.000 -0.041 0.000 1.064 175 I HN 0.255 nan 8.210 nan 0.000 0.414 176 A N 0.957 123.787 122.820 0.017 0.000 1.877 176 A HA -0.244 4.075 4.320 -0.001 0.000 0.216 176 A C 2.304 179.933 177.584 0.074 0.000 1.186 176 A CA 1.803 53.857 52.037 0.028 0.000 0.620 176 A CB -0.476 18.534 19.000 0.017 0.000 0.822 176 A HN 0.291 nan 8.150 nan 0.000 0.443 177 K N -0.340 120.127 120.400 0.112 0.000 2.057 177 K HA -0.019 4.300 4.320 -0.001 0.000 0.207 177 K C 2.313 179.093 176.600 0.300 0.000 1.049 177 K CA 1.117 57.527 56.287 0.205 0.000 0.931 177 K CB -0.339 32.300 32.500 0.232 0.000 0.714 177 K HN 0.441 nan 8.250 nan 0.000 0.440 178 A N 1.509 124.514 122.820 0.309 0.000 1.883 178 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 178 A C 2.386 180.063 177.584 0.154 0.000 1.186 178 A CA 1.978 54.196 52.037 0.302 0.000 0.624 178 A CB -0.864 18.278 19.000 0.238 0.000 0.822 178 A HN 0.340 nan 8.150 nan 0.000 0.444 179 A N -1.016 121.864 122.820 0.100 0.000 1.908 179 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 179 A C 2.323 179.922 177.584 0.026 0.000 1.181 179 A CA 2.425 54.493 52.037 0.050 0.000 0.627 179 A CB -1.374 17.647 19.000 0.034 0.000 0.818 179 A HN 0.446 nan 8.150 nan 0.000 0.445 180 T N -1.649 112.931 114.554 0.044 0.000 2.684 180 T HA -0.184 4.165 4.350 -0.001 0.000 0.267 180 T C 1.834 176.526 174.700 -0.014 0.000 1.036 180 T CA 1.799 63.912 62.100 0.023 0.000 1.148 180 T CB -0.438 68.462 68.868 0.052 0.000 0.863 180 T HN 0.588 nan 8.240 nan 0.000 0.436 181 Y N 1.937 122.134 120.300 -0.173 0.000 2.163 181 Y HA 0.074 4.622 4.550 -0.002 0.000 0.288 181 Y C 2.529 178.282 175.900 -0.246 0.000 1.136 181 Y CA 0.844 58.742 58.100 -0.337 0.000 1.147 181 Y CB -0.793 37.161 38.460 -0.844 0.000 0.987 181 Y HN 0.164 nan 8.280 nan 0.000 0.509 182 A N 0.686 123.400 122.820 -0.176 0.000 1.908 182 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 182 A C 2.411 179.859 177.584 -0.226 0.000 1.181 182 A CA 2.043 53.956 52.037 -0.207 0.000 0.627 182 A CB -1.534 17.437 19.000 -0.049 0.000 0.818 182 A HN 0.621 nan 8.150 nan 0.000 0.445 183 A N -0.617 122.110 122.820 -0.156 0.000 1.972 183 A HA 0.151 4.470 4.320 -0.001 0.000 0.219 183 A C 2.289 179.771 177.584 -0.171 0.000 1.169 183 A CA 1.698 53.653 52.037 -0.136 0.000 0.635 183 A CB -1.207 17.745 19.000 -0.081 0.000 0.810 183 A HN 0.793 nan 8.150 nan 0.000 0.446 184 G N -0.972 107.694 108.800 -0.222 0.000 2.559 184 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.216 184 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.216 184 G C 1.218 175.922 174.900 -0.328 0.000 1.126 184 G CA 0.564 45.514 45.100 -0.251 0.000 0.778 184 G HN 0.396 nan 8.290 nan 0.000 0.543 185 K N -0.025 120.135 120.400 -0.399 0.000 2.372 185 K HA 0.228 4.547 4.320 -0.001 0.000 0.200 185 K C 1.471 177.943 176.600 -0.213 0.000 1.022 185 K CA 0.403 56.490 56.287 -0.332 0.000 1.125 185 K CB 0.818 33.070 32.500 -0.414 0.000 0.855 185 K HN 0.301 nan 8.250 nan 0.000 0.524 186 G N 1.566 110.253 108.800 -0.189 0.000 2.176 186 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.253 186 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.253 186 G C 0.099 174.896 174.900 -0.172 0.000 0.979 186 G CA -0.148 44.859 45.100 -0.154 0.000 0.641 186 G HN 0.215 nan 8.290 nan 0.000 0.530 187 L N 0.169 121.283 121.223 -0.183 0.000 2.439 187 L HA 0.403 4.742 4.340 -0.001 0.000 0.269 187 L C 0.925 177.639 176.870 -0.261 0.000 1.179 187 L CA -0.214 54.503 54.840 -0.206 0.000 0.828 187 L CB 0.650 42.620 42.059 -0.149 0.000 1.106 187 L HN 0.042 nan 8.230 nan 0.000 0.467 188 K N 1.498 121.630 120.400 -0.447 0.000 2.258 188 K HA 0.343 4.662 4.320 -0.001 0.000 0.284 188 K C -0.786 175.685 176.600 -0.214 0.000 1.051 188 K CA -0.294 55.697 56.287 -0.494 0.000 0.923 188 K CB 1.726 33.537 32.500 -1.149 0.000 1.046 188 K HN 0.256 nan 8.250 nan 0.000 0.474 189 V N 5.122 125.008 119.914 -0.047 0.000 2.347 189 V HA 0.305 4.424 4.120 -0.001 0.000 0.280 189 V C -0.973 175.191 176.094 0.116 0.000 1.021 189 V CA -0.606 61.719 62.300 0.041 0.000 0.847 189 V CB 0.821 32.657 31.823 0.021 0.000 0.990 189 V HN 0.725 nan 8.190 nan 0.000 0.444 190 N N 4.626 123.405 118.700 0.132 0.000 2.485 190 N HA 0.891 5.630 4.740 -0.001 0.000 0.280 190 N C -0.454 175.115 175.510 0.099 0.000 1.205 190 N CA -0.049 53.068 53.050 0.112 0.000 0.959 190 N CB 2.028 40.561 38.487 0.076 0.000 1.206 190 N HN 0.920 nan 8.380 nan 0.000 0.545 191 A N -0.938 121.930 122.820 0.080 0.000 2.539 191 A HA 0.916 5.235 4.320 -0.001 0.000 0.296 191 A C -0.512 177.133 177.584 0.102 0.000 1.073 191 A CA -0.262 51.837 52.037 0.103 0.000 0.700 191 A CB 1.681 20.719 19.000 0.064 0.000 1.296 191 A HN 0.764 nan 8.150 nan 0.000 0.405 192 G N 0.053 108.954 108.800 0.169 0.000 2.377 192 G HA2 0.593 4.552 3.960 -0.001 0.000 0.297 192 G HA3 0.593 4.552 3.960 -0.001 0.000 0.297 192 G C -1.107 173.933 174.900 0.233 0.000 1.547 192 G CA 0.265 45.447 45.100 0.137 0.000 0.833 192 G HN 2.131 nan 8.290 nan 0.000 0.583 193 H N -0.719 118.375 119.070 0.039 0.000 6.287 193 H HA 0.126 4.681 4.556 -0.002 0.000 0.885 193 H C 0.840 176.234 175.328 0.110 0.000 1.964 193 H CA 1.463 57.524 56.048 0.022 0.000 1.392 193 H CB -0.819 28.885 29.762 -0.096 0.000 4.662 193 H HN 2.685 nan 8.280 nan 0.000 0.693 194 G N 3.594 112.263 108.800 -0.219 0.000 2.157 194 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.239 194 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.239 194 G C 0.301 175.214 174.900 0.022 0.000 0.982 194 G CA 0.148 45.199 45.100 -0.081 0.000 0.650 194 G HN 0.474 nan 8.290 nan 0.000 0.527 195 L N 1.888 123.125 121.223 0.023 0.000 2.380 195 L HA 0.617 4.956 4.340 -0.001 0.000 0.273 195 L C 1.148 177.991 176.870 -0.045 0.000 1.138 195 L CA 0.344 55.205 54.840 0.034 0.000 0.832 195 L CB 1.120 43.188 42.059 0.016 0.000 1.124 195 L HN 0.421 nan 8.230 nan 0.000 0.454 196 T N -2.147 112.385 114.554 -0.037 0.000 2.888 196 T HA 0.355 4.704 4.350 -0.001 0.000 0.288 196 T C 0.870 175.457 174.700 -0.187 0.000 1.063 196 T CA -0.633 61.411 62.100 -0.094 0.000 1.010 196 T CB 0.674 69.585 68.868 0.072 0.000 1.214 196 T HN 0.359 nan 8.240 nan 0.000 0.533 197 Y N -0.195 120.031 120.300 -0.123 0.000 2.315 197 Y HA -0.101 4.448 4.550 -0.002 0.000 0.288 197 Y C 2.580 178.274 175.900 -0.344 0.000 1.154 197 Y CA 1.446 59.391 58.100 -0.258 0.000 1.229 197 Y CB -0.593 37.632 38.460 -0.391 0.000 0.980 197 Y HN 0.684 nan 8.280 nan 0.000 0.540 198 H N -0.904 118.263 119.070 0.163 0.000 2.575 198 H HA 0.121 4.676 4.556 -0.002 0.000 0.267 198 H C 0.685 176.062 175.328 0.082 0.000 0.966 198 H CA 0.993 57.103 56.048 0.105 0.000 1.165 198 H CB 0.122 29.932 29.762 0.080 0.000 1.433 198 H HN 0.550 nan 8.280 nan 0.000 0.544 199 N N -0.647 118.145 118.700 0.153 0.000 2.118 199 N HA -0.037 4.702 4.740 -0.001 0.000 0.226 199 N C 1.137 176.805 175.510 0.263 0.000 1.305 199 N CA -0.037 53.132 53.050 0.198 0.000 0.890 199 N CB -0.411 38.130 38.487 0.089 0.000 1.118 199 N HN -0.046 nan 8.380 nan 0.000 0.511 200 V N 1.050 121.038 119.914 0.125 0.000 2.358 200 V HA -0.165 3.954 4.120 -0.001 0.000 0.246 200 V C 2.115 178.237 176.094 0.047 0.000 1.047 200 V CA 1.980 64.317 62.300 0.062 0.000 1.035 200 V CB -0.294 31.504 31.823 -0.042 0.000 0.658 200 V HN 0.325 nan 8.190 nan 0.000 0.452 201 Q N -0.148 119.685 119.800 0.055 0.000 2.096 201 Q HA -0.187 4.152 4.340 -0.001 0.000 0.204 201 Q C 0.092 176.108 176.000 0.027 0.000 0.982 201 Q CA 2.170 57.995 55.803 0.037 0.000 0.850 201 Q CB -1.456 27.310 28.738 0.047 0.000 0.901 201 Q HN 0.558 nan 8.270 nan 0.000 0.422 202 P HA -0.134 nan 4.420 nan 0.000 0.218 202 P C 1.200 178.450 177.300 -0.083 0.000 1.149 202 P CA 1.013 64.114 63.100 0.002 0.000 0.817 202 P CB -0.002 31.728 31.700 0.051 0.000 0.785 203 I N -0.547 119.950 120.570 -0.123 0.000 2.233 203 I HA -0.112 4.057 4.170 -0.001 0.000 0.243 203 I C 2.212 178.289 176.117 -0.067 0.000 1.093 203 I CA 1.371 62.580 61.300 -0.151 0.000 1.380 203 I CB -1.860 36.043 38.000 -0.163 0.000 1.067 203 I HN -0.095 nan 8.210 nan 0.000 0.413 204 A N 1.146 123.943 122.820 -0.038 0.000 1.986 204 A HA -0.162 4.157 4.320 -0.001 0.000 0.220 204 A C 2.514 180.085 177.584 -0.021 0.000 1.171 204 A CA 2.014 54.036 52.037 -0.026 0.000 0.640 204 A CB -0.676 18.312 19.000 -0.019 0.000 0.811 204 A HN 0.437 nan 8.150 nan 0.000 0.451 205 A N -0.389 122.419 122.820 -0.020 0.000 2.015 205 A HA 0.201 4.520 4.320 -0.001 0.000 0.219 205 A C 1.067 178.643 177.584 -0.013 0.000 1.163 205 A CA 0.276 52.306 52.037 -0.011 0.000 0.646 205 A CB -0.545 18.452 19.000 -0.005 0.000 0.806 205 A HN 0.468 nan 8.150 nan 0.000 0.448 206 L N 0.468 121.679 121.223 -0.021 0.000 2.615 206 L HA 0.047 4.387 4.340 -0.001 0.000 0.271 206 L C -1.511 175.356 176.870 -0.005 0.000 1.183 206 L CA -1.181 53.650 54.840 -0.015 0.000 0.933 206 L CB 0.255 42.300 42.059 -0.023 0.000 1.199 206 L HN 0.130 nan 8.230 nan 0.000 0.487 207 P HA -0.146 nan 4.420 nan 0.000 0.220 207 P C 0.941 178.245 177.300 0.007 0.000 1.148 207 P CA 1.032 64.134 63.100 0.002 0.000 0.803 207 P CB 0.301 32.003 31.700 0.003 0.000 0.782 208 E N -1.486 118.718 120.200 0.008 0.000 2.274 208 E HA -0.033 4.316 4.350 -0.001 0.000 0.194 208 E C 0.648 177.268 176.600 0.033 0.000 0.996 208 E CA 0.494 56.902 56.400 0.013 0.000 0.840 208 E CB -0.509 29.194 29.700 0.004 0.000 0.772 208 E HN 0.183 nan 8.360 nan 0.000 0.491 209 M N 0.915 120.533 119.600 0.029 0.000 2.252 209 M HA -0.037 4.443 4.480 -0.001 0.000 0.348 209 M C 1.205 177.549 176.300 0.074 0.000 1.334 209 M CA 0.810 56.137 55.300 0.046 0.000 1.071 209 M CB 0.301 32.911 32.600 0.016 0.000 1.763 209 M HN 0.183 nan 8.290 nan 0.000 0.452 210 H N 2.153 121.232 119.070 0.014 0.000 2.361 210 H HA 0.244 4.799 4.556 -0.002 0.000 0.308 210 H C -0.296 175.038 175.328 0.011 0.000 1.053 210 H CA 0.887 56.953 56.048 0.030 0.000 1.377 210 H CB 0.926 30.733 29.762 0.076 0.000 1.434 210 H HN 0.750 nan 8.280 nan 0.000 0.548 211 E N 0.501 120.736 120.200 0.058 0.000 2.308 211 E HA 0.346 4.696 4.350 -0.001 0.000 0.275 211 E C -1.460 175.125 176.600 -0.024 0.000 0.890 211 E CA -0.541 55.832 56.400 -0.044 0.000 0.754 211 E CB 2.052 31.726 29.700 -0.044 0.000 1.207 211 E HN 0.214 nan 8.360 nan 0.000 0.426 212 L N 3.607 124.802 121.223 -0.047 0.000 2.275 212 L HA 0.476 4.815 4.340 -0.001 0.000 0.288 212 L C -0.336 176.501 176.870 -0.055 0.000 1.046 212 L CA -0.970 53.848 54.840 -0.037 0.000 0.805 212 L CB 1.130 43.166 42.059 -0.039 0.000 1.193 212 L HN 0.418 nan 8.230 nan 0.000 0.426 213 N N 5.221 123.891 118.700 -0.051 0.000 2.457 213 N HA 0.542 5.281 4.740 -0.001 0.000 0.250 213 N C -0.828 174.645 175.510 -0.062 0.000 0.982 213 N CA -0.163 52.843 53.050 -0.072 0.000 0.941 213 N CB 1.893 40.319 38.487 -0.101 0.000 1.120 213 N HN 0.453 nan 8.380 nan 0.000 0.505 214 I N 0.250 120.780 120.570 -0.066 0.000 2.466 214 I HA 0.446 4.615 4.170 -0.001 0.000 0.289 214 I C 1.054 177.143 176.117 -0.046 0.000 1.026 214 I CA -0.658 60.604 61.300 -0.063 0.000 1.078 214 I CB 2.252 40.195 38.000 -0.096 0.000 1.249 214 I HN 0.459 nan 8.210 nan 0.000 0.429 215 G N 2.526 111.320 108.800 -0.009 0.000 2.463 215 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.211 215 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.211 215 G C 1.246 176.228 174.900 0.137 0.000 1.881 215 G CA 0.202 45.331 45.100 0.048 0.000 0.722 215 G HN 0.695 nan 8.290 nan 0.000 0.709 216 H N 0.982 120.129 119.070 0.128 0.000 2.325 216 H HA -0.234 4.322 4.556 -0.001 0.000 0.293 216 H C 2.701 178.042 175.328 0.020 0.000 1.106 216 H CA 1.975 58.073 56.048 0.083 0.000 1.247 216 H CB -0.038 29.702 29.762 -0.037 0.000 1.359 216 H HN 0.295 nan 8.280 nan 0.000 0.488 217 A N 0.769 123.599 122.820 0.018 0.000 1.972 217 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 217 A C 2.679 180.292 177.584 0.048 0.000 1.169 217 A CA 1.295 53.326 52.037 -0.009 0.000 0.635 217 A CB -0.562 18.430 19.000 -0.014 0.000 0.810 217 A HN 0.448 nan 8.150 nan 0.000 0.446 218 I N 0.094 120.669 120.570 0.010 0.000 2.163 218 I HA -0.206 3.963 4.170 -0.001 0.000 0.240 218 I C 2.084 178.229 176.117 0.047 0.000 1.081 218 I CA 0.884 62.224 61.300 0.066 0.000 1.353 218 I CB -0.387 37.622 38.000 0.014 0.000 1.054 218 I HN 0.212 nan 8.210 nan 0.000 0.407 219 I N 1.351 121.924 120.570 0.005 0.000 2.248 219 I HA -0.224 3.945 4.170 -0.001 0.000 0.248 219 I C 2.675 178.745 176.117 -0.077 0.000 1.107 219 I CA 1.843 63.134 61.300 -0.014 0.000 1.373 219 I CB -2.323 35.699 38.000 0.037 0.000 1.055 219 I HN 0.258 nan 8.210 nan 0.000 0.418 220 G N 0.311 109.005 108.800 -0.176 0.000 2.402 220 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.216 220 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.216 220 G C 1.614 176.469 174.900 -0.076 0.000 1.162 220 G CA 0.930 45.912 45.100 -0.197 0.000 0.777 220 G HN 0.460 nan 8.290 nan 0.000 0.539 221 Q N 0.623 120.414 119.800 -0.015 0.000 2.079 221 Q HA 0.157 4.496 4.340 -0.001 0.000 0.200 221 Q C 2.657 178.636 176.000 -0.036 0.000 0.974 221 Q CA 1.891 57.670 55.803 -0.040 0.000 0.840 221 Q CB -0.538 28.169 28.738 -0.051 0.000 0.898 221 Q HN 0.327 nan 8.270 nan 0.000 0.430 222 A N 0.457 123.275 122.820 -0.004 0.000 1.903 222 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 222 A C 2.291 179.870 177.584 -0.009 0.000 1.191 222 A CA 2.535 54.572 52.037 -0.000 0.000 0.638 222 A CB -1.594 17.416 19.000 0.016 0.000 0.823 222 A HN 0.673 nan 8.150 nan 0.000 0.451 223 V N -2.985 116.921 119.914 -0.014 0.000 2.568 223 V HA -0.271 3.848 4.120 -0.001 0.000 0.253 223 V C 2.196 178.281 176.094 -0.015 0.000 1.072 223 V CA 2.123 64.418 62.300 -0.009 0.000 1.084 223 V CB -0.936 30.882 31.823 -0.009 0.000 0.676 223 V HN 0.442 nan 8.190 nan 0.000 0.469 224 M N 2.136 121.720 119.600 -0.026 0.000 2.102 224 M HA 0.007 4.486 4.480 -0.001 0.000 0.259 224 M C 2.420 178.701 176.300 -0.031 0.000 1.083 224 M CA 2.574 57.856 55.300 -0.030 0.000 1.141 224 M CB -1.737 30.838 32.600 -0.043 0.000 1.318 224 M HN 0.708 nan 8.290 nan 0.000 0.421 225 T N -2.471 112.059 114.554 -0.040 0.000 3.044 225 T HA 0.466 4.815 4.350 -0.001 0.000 0.250 225 T C 0.847 175.533 174.700 -0.024 0.000 1.081 225 T CA 0.444 62.520 62.100 -0.040 0.000 1.040 225 T CB 0.017 68.846 68.868 -0.065 0.000 0.962 225 T HN 0.625 nan 8.240 nan 0.000 0.506 226 G N 0.889 109.680 108.800 -0.015 0.000 2.770 226 G HA2 0.027 3.986 3.960 -0.001 0.000 0.686 226 G HA3 0.027 3.986 3.960 -0.001 0.000 0.686 226 G C -0.135 174.769 174.900 0.008 0.000 1.180 226 G CA -0.321 44.777 45.100 -0.002 0.000 0.767 226 G HN 0.305 nan 8.290 nan 0.000 0.646 227 L N 2.146 123.380 121.223 0.019 0.000 2.043 227 L HA 0.117 4.456 4.340 -0.001 0.000 0.212 227 L C 3.093 179.982 176.870 0.032 0.000 1.075 227 L CA 3.721 58.579 54.840 0.029 0.000 0.752 227 L CB -1.003 41.077 42.059 0.035 0.000 0.891 227 L HN 1.504 nan 8.230 nan 0.000 0.432 228 A N -0.613 122.223 122.820 0.027 0.000 1.851 228 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 228 A C 2.456 180.055 177.584 0.026 0.000 1.195 228 A CA 2.281 54.334 52.037 0.027 0.000 0.622 228 A CB -1.393 17.619 19.000 0.021 0.000 0.831 228 A HN 0.552 nan 8.150 nan 0.000 0.444 229 A N -0.429 122.400 122.820 0.015 0.000 1.978 229 A HA 0.096 4.415 4.320 -0.001 0.000 0.220 229 A C 2.460 180.061 177.584 0.027 0.000 1.170 229 A CA 2.339 54.382 52.037 0.010 0.000 0.636 229 A CB -0.957 18.036 19.000 -0.012 0.000 0.810 229 A HN 1.126 nan 8.150 nan 0.000 0.448 230 A N -0.708 122.136 122.820 0.040 0.000 1.898 230 A HA 0.055 4.374 4.320 -0.001 0.000 0.216 230 A C 2.224 179.909 177.584 0.168 0.000 1.181 230 A CA 1.654 53.752 52.037 0.101 0.000 0.620 230 A CB -0.851 18.209 19.000 0.101 0.000 0.819 230 A HN 0.380 nan 8.150 nan 0.000 0.442 231 V N -0.372 119.597 119.914 0.091 0.000 2.295 231 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 231 V C 2.731 178.859 176.094 0.057 0.000 1.049 231 V CA 2.468 64.805 62.300 0.061 0.000 1.024 231 V CB -1.249 30.595 31.823 0.035 0.000 0.648 231 V HN 0.578 nan 8.190 nan 0.000 0.447 232 T N -0.311 114.275 114.554 0.052 0.000 2.746 232 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 232 T C 1.594 176.329 174.700 0.058 0.000 1.039 232 T CA 1.673 63.797 62.100 0.040 0.000 1.142 232 T CB -0.359 68.525 68.868 0.028 0.000 0.866 232 T HN 0.477 nan 8.240 nan 0.000 0.444 233 D N 0.477 120.933 120.400 0.094 0.000 2.224 233 D HA 0.015 4.654 4.640 -0.001 0.000 0.205 233 D C 1.875 178.276 176.300 0.169 0.000 0.965 233 D CA 0.555 54.625 54.000 0.115 0.000 0.852 233 D CB -0.233 40.624 40.800 0.096 0.000 0.947 233 D HN 0.275 nan 8.370 nan 0.000 0.494 234 M N 0.683 120.385 119.600 0.169 0.000 2.193 234 M HA -0.020 4.459 4.480 -0.001 0.000 0.265 234 M C 1.812 178.106 176.300 -0.010 0.000 1.071 234 M CA 1.423 56.737 55.300 0.025 0.000 1.140 234 M CB -0.127 32.389 32.600 -0.140 0.000 1.369 234 M HN -0.298 nan 8.290 nan 0.000 0.423 235 K N -0.191 120.212 120.400 0.003 0.000 2.015 235 K HA -0.145 4.174 4.320 -0.001 0.000 0.216 235 K C 1.700 178.302 176.600 0.003 0.000 1.052 235 K CA 2.387 58.671 56.287 -0.004 0.000 0.937 235 K CB -0.985 31.516 32.500 0.001 0.000 0.719 235 K HN 0.281 nan 8.250 nan 0.000 0.446 236 V N 1.140 121.064 119.914 0.017 0.000 2.250 236 V HA -0.328 3.791 4.120 -0.001 0.000 0.250 236 V C 2.309 178.413 176.094 0.017 0.000 1.060 236 V CA 2.284 64.595 62.300 0.018 0.000 1.030 236 V CB -0.543 31.296 31.823 0.026 0.000 0.643 236 V HN 0.337 nan 8.190 nan 0.000 0.445 237 L N -1.428 119.810 121.223 0.025 0.000 2.079 237 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 237 L C 2.507 179.378 176.870 0.002 0.000 1.081 237 L CA 1.833 56.685 54.840 0.019 0.000 0.752 237 L CB -0.481 41.591 42.059 0.022 0.000 0.896 237 L HN 0.346 nan 8.230 nan 0.000 0.433 238 M N -1.269 118.324 119.600 -0.012 0.000 2.254 238 M HA -0.135 4.344 4.480 -0.001 0.000 0.265 238 M C 2.410 178.702 176.300 -0.014 0.000 1.066 238 M CA 1.481 56.769 55.300 -0.020 0.000 1.123 238 M CB -0.239 32.340 32.600 -0.034 0.000 1.388 238 M HN 0.102 nan 8.290 nan 0.000 0.425 239 R N 0.140 120.635 120.500 -0.009 0.000 2.066 239 R HA -0.092 4.247 4.340 -0.001 0.000 0.232 239 R C 2.061 178.361 176.300 -0.001 0.000 1.131 239 R CA 1.056 57.153 56.100 -0.006 0.000 0.955 239 R CB -0.320 29.978 30.300 -0.004 0.000 0.851 239 R HN 0.348 nan 8.270 nan 0.000 0.432 240 E N 0.600 120.803 120.200 0.004 0.000 2.209 240 E HA -0.177 4.172 4.350 -0.001 0.000 0.196 240 E C 1.843 178.448 176.600 0.009 0.000 0.993 240 E CA 1.226 57.631 56.400 0.009 0.000 0.819 240 E CB -0.095 29.613 29.700 0.014 0.000 0.745 240 E HN 0.340 nan 8.360 nan 0.000 0.477 241 A N 1.140 123.963 122.820 0.006 0.000 1.968 241 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 241 A C 1.828 179.414 177.584 0.003 0.000 1.169 241 A CA 0.706 52.747 52.037 0.007 0.000 0.638 241 A CB -0.131 18.871 19.000 0.003 0.000 0.812 241 A HN 0.036 nan 8.150 nan 0.000 0.446 242 R N -0.283 120.217 120.500 -0.001 0.000 2.721 242 R HA 0.238 4.577 4.340 -0.001 0.000 0.296 242 R C -0.050 176.250 176.300 0.001 0.000 1.174 242 R CA -0.127 55.972 56.100 -0.002 0.000 1.129 242 R CB 0.173 30.469 30.300 -0.007 0.000 1.316 242 R HN 0.399 nan 8.270 nan 0.000 0.571 243 R N 0.000 120.502 120.500 0.004 0.000 2.786 243 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 243 R CA 0.000 56.103 56.100 0.005 0.000 0.921 243 R CB 0.000 30.304 30.300 0.006 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535